MMsINC Database Search


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MMsINC code: MMs02792122

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

SCc1ccccc1-c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C16H16O2S/c17-16(18)10-7-12-5-8-13(9-6-12)15-4-2-1-3-14(15)11-19/h1-6,8-9,19H,7,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2194 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.68607	SlogP: 4.06697	Reactive groups: 1

Topological Properties
Globularity: 0.0619496	Sterimol/B1: 2.98788	Sterimol/B2: 3.54703	Sterimol/B3: 4.00812
Sterimol/B4: 6.15275	Sterimol/L: 16.2871

Surface and Volume Properties
Accessible surface: 511.443	Positive charged surface: 297.194	Negative charged surface: 211.192	Volume: 266.625
Hydrophobic surface: 362.322	Hydrophilic surface: 149.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02792123
PUBCHEM-ZINC01258624